REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ggu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTVKIEGQLK EALLDTGADD TVFEELTLSG RWKPRLIGGI DATA SEQUENCE GGFVRVRQYD QVPIEICGHK VIDTVLVGPT PTNVIGRNVM TQLGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 1.172 120.989 119.800 0.028 0.000 2.340 2 Q HA 0.631 4.970 4.340 -0.000 0.000 0.268 2 Q C -1.166 174.855 176.000 0.035 0.000 1.031 2 Q CA -0.763 55.059 55.803 0.031 0.000 0.804 2 Q CB 1.286 30.047 28.738 0.038 0.000 1.286 2 Q HN 0.364 nan 8.270 nan 0.000 0.448 3 I N 4.275 124.863 120.570 0.031 0.000 2.382 3 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 3 I C 0.638 176.779 176.117 0.041 0.000 1.007 3 I CA -0.378 60.942 61.300 0.034 0.000 1.142 3 I CB 1.112 39.121 38.000 0.016 0.000 1.289 3 I HN 0.706 nan 8.210 nan 0.000 0.453 4 T N 3.974 118.573 114.554 0.075 0.000 2.754 4 T HA 0.516 4.866 4.350 -0.000 0.000 0.286 4 T C 0.732 175.450 174.700 0.030 0.000 0.997 4 T CA -0.512 61.643 62.100 0.091 0.000 0.982 4 T CB 1.539 70.559 68.868 0.254 0.000 1.027 4 T HN 0.475 nan 8.240 nan 0.000 0.529 5 L N -0.678 120.478 121.223 -0.111 0.000 3.066 5 L HA 0.330 4.670 4.340 -0.000 0.000 0.265 5 L C 1.057 177.782 176.870 -0.242 0.000 1.232 5 L CA -0.518 54.215 54.840 -0.177 0.000 1.031 5 L CB -0.123 41.800 42.059 -0.225 0.000 1.379 5 L HN 0.744 nan 8.230 nan 0.000 0.563 6 W N 1.291 122.584 121.300 -0.012 0.000 2.374 6 W HA -0.088 4.571 4.660 -0.001 0.000 0.288 6 W C 1.475 177.986 176.519 -0.014 0.000 1.218 6 W CA 0.480 57.818 57.345 -0.013 0.000 1.245 6 W CB 0.155 29.610 29.460 -0.009 0.000 1.126 6 W HN 0.263 nan 8.180 nan 0.000 0.545 7 Q N -0.102 119.798 119.800 0.166 0.000 2.416 7 Q HA 0.483 4.823 4.340 -0.000 0.000 0.279 7 Q C -0.386 175.633 176.000 0.030 0.000 1.101 7 Q CA -1.137 54.720 55.803 0.089 0.000 0.830 7 Q CB 1.083 29.874 28.738 0.089 0.000 1.402 7 Q HN -0.044 nan 8.270 nan 0.000 0.445 8 R N 1.557 122.064 120.500 0.012 0.000 2.538 8 R HA 0.081 4.420 4.340 -0.000 0.000 0.282 8 R C -1.878 174.418 176.300 -0.005 0.000 1.009 8 R CA -0.891 55.203 56.100 -0.011 0.000 1.063 8 R CB 0.007 30.297 30.300 -0.016 0.000 0.945 8 R HN 0.444 nan 8.270 nan 0.000 0.414 9 P HA 0.083 nan 4.420 nan 0.000 0.231 9 P C -0.450 176.841 177.300 -0.014 0.000 1.811 9 P CA 0.099 63.192 63.100 -0.011 0.000 1.051 9 P CB 0.088 31.777 31.700 -0.019 0.000 1.951 10 I N 3.214 123.780 120.570 -0.007 0.000 2.428 10 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 10 I C 1.007 177.126 176.117 0.004 0.000 1.019 10 I CA -0.599 60.696 61.300 -0.008 0.000 1.351 10 I CB 1.654 39.651 38.000 -0.005 0.000 1.412 10 I HN 0.062 nan 8.210 nan 0.000 0.513 11 V N 2.304 122.223 119.914 0.009 0.000 3.078 11 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 11 V C -0.158 175.960 176.094 0.039 0.000 1.138 11 V CA -0.647 61.666 62.300 0.022 0.000 1.007 11 V CB 1.786 33.620 31.823 0.019 0.000 1.045 11 V HN 0.710 nan 8.190 nan 0.000 0.432 12 T N 2.827 117.405 114.554 0.041 0.000 2.806 12 T HA 0.682 5.032 4.350 -0.000 0.000 0.290 12 T C -0.116 174.620 174.700 0.060 0.000 0.966 12 T CA -0.119 62.011 62.100 0.050 0.000 1.060 12 T CB 1.168 70.058 68.868 0.036 0.000 0.927 12 T HN 1.448 nan 8.240 nan 0.000 0.485 13 V N 0.935 120.895 119.914 0.077 0.000 2.914 13 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 13 V C -0.749 175.355 176.094 0.016 0.000 1.084 13 V CA -1.231 61.107 62.300 0.063 0.000 0.963 13 V CB 2.083 33.976 31.823 0.116 0.000 1.025 13 V HN 0.785 nan 8.190 nan 0.000 0.432 14 K N 3.188 123.582 120.400 -0.009 0.000 2.394 14 K HA 0.737 5.057 4.320 -0.000 0.000 0.260 14 K C -1.592 174.961 176.600 -0.079 0.000 0.967 14 K CA -0.677 55.586 56.287 -0.040 0.000 0.855 14 K CB 1.398 33.885 32.500 -0.023 0.000 1.101 14 K HN 0.860 nan 8.250 nan 0.000 0.433 15 I N 3.545 124.033 120.570 -0.137 0.000 2.447 15 I HA 0.143 4.312 4.170 -0.000 0.000 0.287 15 I C -0.290 175.729 176.117 -0.163 0.000 1.023 15 I CA -0.677 60.515 61.300 -0.180 0.000 1.083 15 I CB 1.910 39.713 38.000 -0.329 0.000 1.245 15 I HN 0.829 nan 8.210 nan 0.000 0.434 16 E N 4.543 124.669 120.200 -0.123 0.000 2.199 16 E HA -0.279 4.071 4.350 -0.000 0.000 0.208 16 E C 1.099 177.644 176.600 -0.092 0.000 1.310 16 E CA 0.798 57.135 56.400 -0.106 0.000 0.709 16 E CB -0.849 28.771 29.700 -0.134 0.000 1.127 16 E HN 1.191 nan 8.360 nan 0.000 0.354 17 G N -0.099 108.657 108.800 -0.072 0.000 2.179 17 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.260 17 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.260 17 G C 0.090 174.956 174.900 -0.058 0.000 0.977 17 G CA 0.654 45.721 45.100 -0.056 0.000 0.641 17 G HN 0.387 nan 8.290 nan 0.000 0.533 18 Q N -0.361 119.391 119.800 -0.080 0.000 2.309 18 Q HA 0.744 5.084 4.340 -0.000 0.000 0.264 18 Q C -0.018 175.941 176.000 -0.068 0.000 1.008 18 Q CA -0.694 55.064 55.803 -0.076 0.000 0.853 18 Q CB 2.007 30.684 28.738 -0.102 0.000 1.314 18 Q HN 0.328 nan 8.270 nan 0.000 0.448 19 L N 2.549 123.749 121.223 -0.037 0.000 2.282 19 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 19 L C -0.141 176.735 176.870 0.009 0.000 1.033 19 L CA -0.631 54.201 54.840 -0.014 0.000 0.807 19 L CB 0.651 42.708 42.059 -0.003 0.000 1.209 19 L HN 0.439 nan 8.230 nan 0.000 0.423 20 K N 2.635 123.060 120.400 0.043 0.000 2.495 20 K HA 0.590 4.910 4.320 -0.000 0.000 0.268 20 K C -1.176 175.507 176.600 0.138 0.000 1.008 20 K CA -0.863 55.494 56.287 0.117 0.000 0.882 20 K CB 2.646 35.281 32.500 0.224 0.000 1.443 20 K HN 0.483 nan 8.250 nan 0.000 0.447 21 E N 0.100 120.382 120.200 0.137 0.000 2.277 21 E HA 0.752 5.101 4.350 -0.000 0.000 0.266 21 E C -1.172 175.462 176.600 0.057 0.000 0.901 21 E CA -1.076 55.377 56.400 0.090 0.000 0.782 21 E CB 2.345 32.070 29.700 0.041 0.000 1.228 21 E HN 0.619 nan 8.360 nan 0.000 0.424 22 A N 1.514 124.337 122.820 0.004 0.000 2.606 22 A HA 0.533 4.853 4.320 -0.000 0.000 0.293 22 A C -1.900 175.633 177.584 -0.085 0.000 1.082 22 A CA -0.708 51.257 52.037 -0.120 0.000 0.685 22 A CB 1.193 20.073 19.000 -0.200 0.000 1.284 22 A HN 0.439 nan 8.150 nan 0.000 0.408 23 L N 1.327 122.476 121.223 -0.122 0.000 2.276 23 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 23 L C -0.565 176.260 176.870 -0.075 0.000 1.061 23 L CA -0.264 54.525 54.840 -0.084 0.000 0.807 23 L CB 0.617 42.621 42.059 -0.091 0.000 1.177 23 L HN 0.588 nan 8.230 nan 0.000 0.429 24 L N 5.221 126.415 121.223 -0.048 0.000 2.530 24 L HA 0.180 4.519 4.340 -0.000 0.000 0.273 24 L C -0.363 176.479 176.870 -0.046 0.000 1.141 24 L CA 0.220 55.035 54.840 -0.040 0.000 0.905 24 L CB -0.013 42.028 42.059 -0.030 0.000 1.202 24 L HN 0.613 nan 8.230 nan 0.000 0.473 25 D N 1.962 122.333 120.400 -0.048 0.000 2.420 25 D HA 0.102 4.741 4.640 -0.000 0.000 0.255 25 D C 1.168 177.443 176.300 -0.041 0.000 1.185 25 D CA -0.405 53.564 54.000 -0.052 0.000 0.904 25 D CB 1.394 42.154 40.800 -0.066 0.000 1.102 25 D HN 0.550 nan 8.370 nan 0.000 0.534 26 T N -0.236 114.296 114.554 -0.037 0.000 3.007 26 T HA 0.011 4.361 4.350 -0.000 0.000 0.270 26 T C 1.680 176.363 174.700 -0.029 0.000 1.107 26 T CA 0.742 62.826 62.100 -0.028 0.000 1.118 26 T CB 0.063 68.917 68.868 -0.023 0.000 0.889 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.596 109.372 108.800 -0.039 0.000 2.985 27 G HA2 0.496 4.456 3.960 -0.000 0.000 0.209 27 G HA3 0.496 4.456 3.960 -0.000 0.000 0.209 27 G C 0.453 175.328 174.900 -0.042 0.000 1.165 27 G CA 0.016 45.092 45.100 -0.041 0.000 0.776 27 G HN 0.804 nan 8.290 nan 0.000 0.541 28 A N 0.541 123.337 122.820 -0.040 0.000 2.260 28 A HA 0.523 4.843 4.320 -0.000 0.000 0.314 28 A C 0.680 178.251 177.584 -0.022 0.000 1.257 28 A CA -0.470 51.544 52.037 -0.038 0.000 0.871 28 A CB 0.779 19.751 19.000 -0.047 0.000 1.166 28 A HN 0.045 nan 8.150 nan 0.000 0.522 29 D N 0.969 121.358 120.400 -0.017 0.000 2.144 29 D HA -0.049 4.590 4.640 -0.000 0.000 0.200 29 D C -0.000 176.304 176.300 0.007 0.000 0.978 29 D CA 1.568 55.566 54.000 -0.004 0.000 0.833 29 D CB 0.227 41.026 40.800 -0.001 0.000 0.961 29 D HN 0.639 nan 8.370 nan 0.000 0.470 30 D N -0.517 119.887 120.400 0.007 0.000 2.419 30 D HA 0.241 4.880 4.640 -0.000 0.000 0.234 30 D C -0.324 175.990 176.300 0.023 0.000 1.014 30 D CA -0.348 53.667 54.000 0.024 0.000 0.919 30 D CB 1.633 42.453 40.800 0.033 0.000 1.366 30 D HN -0.260 nan 8.370 nan 0.000 0.490 31 T N 0.662 115.251 114.554 0.057 0.000 2.806 31 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 31 T C -0.078 174.686 174.700 0.106 0.000 0.966 31 T CA -0.395 61.753 62.100 0.079 0.000 1.060 31 T CB 0.829 69.787 68.868 0.151 0.000 0.927 31 T HN 0.066 nan 8.240 nan 0.000 0.485 32 V N 4.312 124.236 119.914 0.017 0.000 2.686 32 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 32 V C -0.990 175.040 176.094 -0.106 0.000 1.065 32 V CA -0.974 61.344 62.300 0.029 0.000 0.894 32 V CB 1.619 33.426 31.823 -0.027 0.000 1.004 32 V HN 0.805 nan 8.190 nan 0.000 0.424 33 F N 1.245 121.190 119.950 -0.008 0.000 2.563 33 F HA 0.467 4.994 4.527 0.000 0.000 0.316 33 F C 1.184 176.971 175.800 -0.023 0.000 1.076 33 F CA -0.480 57.509 58.000 -0.018 0.000 0.921 33 F CB 2.649 41.633 39.000 -0.026 0.000 1.209 33 F HN 0.607 nan 8.300 nan 0.000 0.462 34 E N 0.894 121.175 120.200 0.136 0.000 2.042 34 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 34 E C 0.099 176.739 176.600 0.066 0.000 0.974 34 E CA 0.909 57.350 56.400 0.068 0.000 0.806 34 E CB 0.249 29.966 29.700 0.028 0.000 0.769 34 E HN 0.666 nan 8.360 nan 0.000 0.451 35 E N 0.616 120.868 120.200 0.085 0.000 2.939 35 E HA 0.158 4.508 4.350 -0.000 0.000 0.215 35 E C -1.104 175.505 176.600 0.015 0.000 1.025 35 E CA -0.286 56.137 56.400 0.038 0.000 1.259 35 E CB 0.937 30.655 29.700 0.031 0.000 1.228 35 E HN 0.050 nan 8.360 nan 0.000 0.443 36 L N 0.844 122.065 121.223 -0.003 0.000 2.296 36 L HA 0.345 4.685 4.340 -0.000 0.000 0.286 36 L C -0.404 176.381 176.870 -0.141 0.000 1.023 36 L CA -0.083 54.697 54.840 -0.100 0.000 0.812 36 L CB 1.687 43.630 42.059 -0.193 0.000 1.223 36 L HN -0.141 nan 8.230 nan 0.000 0.421 37 T N 6.556 121.021 114.554 -0.149 0.000 2.743 37 T HA 0.543 4.893 4.350 -0.000 0.000 0.293 37 T C -0.196 174.354 174.700 -0.250 0.000 0.945 37 T CA -0.135 61.867 62.100 -0.163 0.000 1.030 37 T CB 0.179 68.989 68.868 -0.097 0.000 0.912 37 T HN 0.406 nan 8.240 nan 0.000 0.483 38 L N 2.747 123.732 121.223 -0.397 0.000 2.354 38 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 38 L C 0.590 177.237 176.870 -0.372 0.000 1.005 38 L CA -1.055 53.446 54.840 -0.564 0.000 0.819 38 L CB 2.148 43.503 42.059 -1.172 0.000 1.311 38 L HN 0.638 nan 8.230 nan 0.000 0.423 39 S N 0.371 115.958 115.700 -0.188 0.000 2.616 39 S HA 0.891 5.361 4.470 -0.000 0.000 0.277 39 S C 0.209 174.910 174.600 0.169 0.000 1.234 39 S CA 0.138 58.344 58.200 0.010 0.000 1.028 39 S CB 1.809 65.010 63.200 0.002 0.000 0.988 39 S HN 1.183 nan 8.310 nan 0.000 0.522 40 G N 1.986 110.925 108.800 0.230 0.000 2.512 40 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.210 40 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.210 40 G C -0.682 174.428 174.900 0.351 0.000 1.295 40 G CA -0.795 44.452 45.100 0.246 0.000 0.934 40 G HN 0.887 nan 8.290 nan 0.000 0.554 41 R N -0.121 120.498 120.500 0.197 0.000 2.543 41 R HA 0.646 4.986 4.340 -0.000 0.000 0.268 41 R C 0.057 176.360 176.300 0.006 0.000 1.067 41 R CA 0.213 56.331 56.100 0.030 0.000 1.142 41 R CB 0.994 31.250 30.300 -0.073 0.000 1.110 41 R HN 0.822 nan 8.270 nan 0.000 0.549 42 W N -0.235 120.893 121.300 -0.287 0.000 3.074 42 W HA 0.467 5.127 4.660 -0.000 0.000 0.332 42 W C -1.413 174.956 176.519 -0.250 0.000 1.253 42 W CA -0.954 56.100 57.345 -0.486 0.000 1.180 42 W CB 0.632 29.484 29.460 -1.013 0.000 1.445 42 W HN 0.208 nan 8.180 nan 0.000 0.573 43 K N 1.262 121.703 120.400 0.068 0.000 2.259 43 K HA 0.509 4.829 4.320 -0.000 0.000 0.249 43 K C -2.688 174.101 176.600 0.315 0.000 0.942 43 K CA -2.065 54.241 56.287 0.032 0.000 0.816 43 K CB 1.937 34.438 32.500 0.002 0.000 1.155 43 K HN 0.000 nan 8.250 nan 0.000 0.428 44 P HA 0.274 nan 4.420 nan 0.000 0.276 44 P C -0.645 176.751 177.300 0.160 0.000 1.230 44 P CA -0.271 63.019 63.100 0.317 0.000 0.776 44 P CB 0.694 32.541 31.700 0.245 0.000 0.888 45 R N 2.478 123.059 120.500 0.134 0.000 2.707 45 R HA 0.608 4.948 4.340 -0.000 0.000 0.272 45 R C -1.577 174.783 176.300 0.100 0.000 1.011 45 R CA -0.752 55.409 56.100 0.101 0.000 0.893 45 R CB 1.291 31.646 30.300 0.092 0.000 1.233 45 R HN 0.359 nan 8.270 nan 0.000 0.464 46 L N 5.744 127.035 121.223 0.114 0.000 2.333 46 L HA 0.574 4.914 4.340 -0.000 0.000 0.280 46 L C -0.130 176.862 176.870 0.202 0.000 1.004 46 L CA -0.979 53.961 54.840 0.166 0.000 0.820 46 L CB 1.677 43.842 42.059 0.176 0.000 1.247 46 L HN 0.587 nan 8.230 nan 0.000 0.416 47 I N -0.649 120.017 120.570 0.161 0.000 2.603 47 I HA 0.904 5.073 4.170 -0.000 0.000 0.300 47 I C 0.028 176.063 176.117 -0.137 0.000 1.017 47 I CA -0.661 60.672 61.300 0.055 0.000 1.098 47 I CB 2.122 40.123 38.000 0.003 0.000 1.279 47 I HN 0.544 nan 8.210 nan 0.000 0.437 48 G N 2.566 111.099 108.800 -0.446 0.000 2.470 48 G HA2 0.685 4.645 3.960 -0.000 0.000 0.320 48 G HA3 0.685 4.645 3.960 -0.000 0.000 0.320 48 G C -0.517 174.072 174.900 -0.518 0.000 1.245 48 G CA -0.554 43.909 45.100 -1.062 0.000 0.935 48 G HN 1.070 nan 8.290 nan 0.000 0.476 49 G N 0.488 109.040 108.800 -0.413 0.000 3.262 49 G HA2 0.439 4.398 3.960 -0.000 0.000 0.229 49 G HA3 0.439 4.398 3.960 -0.000 0.000 0.229 49 G C 0.911 175.696 174.900 -0.191 0.000 1.280 49 G CA -0.709 44.253 45.100 -0.231 0.000 0.951 49 G HN 0.486 nan 8.290 nan 0.000 0.589 50 I N 0.400 120.898 120.570 -0.120 0.000 2.208 50 I HA -0.074 4.095 4.170 -0.000 0.000 0.245 50 I C 2.394 178.473 176.117 -0.064 0.000 1.097 50 I CA 1.777 63.028 61.300 -0.083 0.000 1.363 50 I CB 0.128 38.091 38.000 -0.062 0.000 1.051 50 I HN 0.486 nan 8.210 nan 0.000 0.413 51 G N -0.422 108.342 108.800 -0.060 0.000 3.434 51 G HA2 0.505 4.465 3.960 -0.000 0.000 0.258 51 G HA3 0.505 4.465 3.960 -0.000 0.000 0.258 51 G C 0.407 175.305 174.900 -0.003 0.000 1.128 51 G CA 0.441 45.526 45.100 -0.026 0.000 0.792 51 G HN 0.622 nan 8.290 nan 0.000 0.539 52 G N -0.552 108.235 108.800 -0.021 0.000 2.280 52 G HA2 0.110 4.069 3.960 -0.000 0.000 0.277 52 G HA3 0.110 4.069 3.960 -0.000 0.000 0.277 52 G C -1.115 173.766 174.900 -0.031 0.000 1.288 52 G CA -1.114 44.030 45.100 0.074 0.000 1.075 52 G HN 0.210 nan 8.290 nan 0.000 0.480 53 F N 0.199 120.148 119.950 -0.001 0.000 2.522 53 F HA 0.700 5.226 4.527 -0.001 0.000 0.324 53 F C 0.779 176.579 175.800 0.001 0.000 1.077 53 F CA -0.449 57.551 58.000 0.000 0.000 0.944 53 F CB 2.409 41.411 39.000 0.004 0.000 1.175 53 F HN 0.608 nan 8.300 nan 0.000 0.468 54 V N 0.221 120.229 119.914 0.157 0.000 2.823 54 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 54 V C -0.648 175.508 176.094 0.104 0.000 1.072 54 V CA -1.145 61.215 62.300 0.100 0.000 0.937 54 V CB 1.836 33.683 31.823 0.039 0.000 1.013 54 V HN 0.816 nan 8.190 nan 0.000 0.430 55 R N 1.846 122.391 120.500 0.075 0.000 2.298 55 R HA 0.688 5.028 4.340 -0.000 0.000 0.310 55 R C -0.571 175.748 176.300 0.032 0.000 1.068 55 R CA -0.045 56.092 56.100 0.062 0.000 0.957 55 R CB 1.456 31.786 30.300 0.050 0.000 1.003 55 R HN 1.023 nan 8.270 nan 0.000 0.454 56 V N 1.089 121.024 119.914 0.035 0.000 3.102 56 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 56 V C -0.526 175.554 176.094 -0.023 0.000 1.135 56 V CA -1.289 61.013 62.300 0.004 0.000 1.022 56 V CB 2.151 33.994 31.823 0.034 0.000 1.056 56 V HN 0.711 nan 8.190 nan 0.000 0.436 57 R N 1.641 122.072 120.500 -0.115 0.000 2.265 57 R HA 0.459 4.799 4.340 -0.000 0.000 0.319 57 R C -0.480 175.805 176.300 -0.025 0.000 1.006 57 R CA -0.397 55.577 56.100 -0.210 0.000 0.880 57 R CB 1.529 31.391 30.300 -0.730 0.000 1.077 57 R HN 0.883 nan 8.270 nan 0.000 0.454 58 Q N 3.494 123.323 119.800 0.048 0.000 2.331 58 Q HA 0.178 4.518 4.340 -0.000 0.000 0.257 58 Q C -1.426 174.570 176.000 -0.008 0.000 0.957 58 Q CA -0.387 55.457 55.803 0.069 0.000 0.923 58 Q CB 0.684 29.473 28.738 0.085 0.000 1.212 58 Q HN 0.526 nan 8.270 nan 0.000 0.443 59 Y N 2.477 122.855 120.300 0.130 0.000 2.341 59 Y HA 0.298 4.847 4.550 -0.001 0.000 0.337 59 Y C -0.133 175.816 175.900 0.082 0.000 1.014 59 Y CA -0.706 57.466 58.100 0.121 0.000 1.111 59 Y CB 1.486 39.995 38.460 0.083 0.000 1.194 59 Y HN 0.604 nan 8.280 nan 0.000 0.462 60 D N 1.870 122.397 120.400 0.211 0.000 2.277 60 D HA 0.183 4.823 4.640 -0.000 0.000 0.250 60 D C -0.404 175.967 176.300 0.119 0.000 1.032 60 D CA -0.412 53.668 54.000 0.134 0.000 0.947 60 D CB 1.181 42.034 40.800 0.089 0.000 1.159 60 D HN 0.565 nan 8.370 nan 0.000 0.460 61 Q N -0.845 119.004 119.800 0.082 0.000 2.439 61 Q HA -0.151 4.189 4.340 -0.000 0.000 0.325 61 Q C -0.852 175.179 176.000 0.051 0.000 1.372 61 Q CA 0.114 55.953 55.803 0.060 0.000 0.909 61 Q CB -1.216 27.553 28.738 0.051 0.000 1.167 61 Q HN 0.175 nan 8.270 nan 0.000 0.418 62 V N 1.100 121.042 119.914 0.048 0.000 2.406 62 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 62 V C -1.782 174.311 176.094 -0.002 0.000 1.043 62 V CA -1.520 60.786 62.300 0.010 0.000 0.915 62 V CB 0.972 32.788 31.823 -0.013 0.000 0.988 62 V HN 0.131 nan 8.190 nan 0.000 0.466 63 P HA 0.410 nan 4.420 nan 0.000 0.276 63 P C -0.690 176.593 177.300 -0.028 0.000 1.230 63 P CA 0.009 63.102 63.100 -0.011 0.000 0.776 63 P CB 0.619 32.313 31.700 -0.011 0.000 0.888 64 I N 2.015 122.580 120.570 -0.008 0.000 2.533 64 I HA 0.301 4.470 4.170 -0.000 0.000 0.290 64 I C 0.154 176.280 176.117 0.015 0.000 1.056 64 I CA -0.703 60.590 61.300 -0.011 0.000 1.057 64 I CB 2.345 40.352 38.000 0.013 0.000 1.240 64 I HN 0.170 nan 8.210 nan 0.000 0.423 65 E N 6.656 126.862 120.200 0.010 0.000 2.134 65 E HA 0.662 5.012 4.350 -0.000 0.000 0.278 65 E C -0.979 175.648 176.600 0.044 0.000 0.959 65 E CA -0.473 55.946 56.400 0.032 0.000 0.783 65 E CB 2.811 32.522 29.700 0.019 0.000 1.095 65 E HN 0.430 nan 8.360 nan 0.000 0.399 66 I N 2.448 123.057 120.570 0.065 0.000 2.710 66 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 66 I C -0.564 175.590 176.117 0.062 0.000 1.318 66 I CA -0.741 60.591 61.300 0.054 0.000 1.045 66 I CB 1.192 39.218 38.000 0.042 0.000 1.307 66 I HN 0.953 nan 8.210 nan 0.000 0.424 67 C N 4.238 123.568 119.300 0.051 0.000 3.744 67 C HA -0.051 4.409 4.460 -0.000 0.000 0.290 67 C C 1.386 176.506 174.990 0.216 0.000 1.385 67 C CA -0.055 58.998 59.018 0.059 0.000 2.099 67 C CB -3.197 24.522 27.740 -0.035 0.000 1.359 67 C HN 2.435 nan 8.230 nan 0.000 0.629 68 G N -0.592 108.321 108.800 0.190 0.000 2.189 68 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.267 68 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.267 68 G C -0.290 174.716 174.900 0.177 0.000 0.975 68 G CA 1.016 46.224 45.100 0.180 0.000 0.644 68 G HN 1.489 nan 8.290 nan 0.000 0.537 69 H N -0.187 118.890 119.070 0.012 0.000 2.524 69 H HA 0.673 5.229 4.556 -0.000 0.000 0.353 69 H C 0.061 175.396 175.328 0.010 0.000 1.136 69 H CA -0.558 55.496 56.048 0.011 0.000 1.193 69 H CB 1.299 31.070 29.762 0.014 0.000 1.558 69 H HN 0.215 nan 8.280 nan 0.000 0.515 70 K N 1.918 122.379 120.400 0.102 0.000 2.213 70 K HA 0.536 4.856 4.320 -0.000 0.000 0.270 70 K C -0.690 175.953 176.600 0.072 0.000 1.002 70 K CA -0.786 55.540 56.287 0.065 0.000 0.868 70 K CB 1.615 34.132 32.500 0.028 0.000 1.093 70 K HN 0.406 nan 8.250 nan 0.000 0.454 71 V N 0.177 120.128 119.914 0.063 0.000 3.141 71 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 71 V C -0.892 175.225 176.094 0.038 0.000 1.157 71 V CA -1.088 61.245 62.300 0.056 0.000 1.041 71 V CB 1.874 33.735 31.823 0.063 0.000 1.071 71 V HN 0.781 nan 8.190 nan 0.000 0.441 72 I N 1.473 122.065 120.570 0.036 0.000 2.478 72 I HA 0.755 4.924 4.170 -0.000 0.000 0.287 72 I C -1.186 174.954 176.117 0.038 0.000 1.042 72 I CA 0.214 61.533 61.300 0.031 0.000 1.067 72 I CB 1.335 39.352 38.000 0.027 0.000 1.233 72 I HN 0.993 nan 8.210 nan 0.000 0.431 73 D N 3.447 123.873 120.400 0.043 0.000 2.838 73 D HA 0.295 4.935 4.640 -0.000 0.000 0.334 73 D C -1.157 175.184 176.300 0.068 0.000 1.315 73 D CA -0.282 53.750 54.000 0.053 0.000 0.917 73 D CB 2.626 43.459 40.800 0.055 0.000 1.435 73 D HN 0.298 nan 8.370 nan 0.000 0.517 74 T N 0.618 115.219 114.554 0.078 0.000 2.794 74 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 74 T C -0.131 174.639 174.700 0.117 0.000 0.949 74 T CA -0.242 61.918 62.100 0.101 0.000 1.101 74 T CB 0.735 69.656 68.868 0.089 0.000 0.905 74 T HN 0.079 nan 8.240 nan 0.000 0.516 75 V N 5.172 125.176 119.914 0.149 0.000 2.487 75 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 75 V C -0.606 175.614 176.094 0.209 0.000 1.028 75 V CA -1.019 61.383 62.300 0.169 0.000 0.860 75 V CB 1.685 33.572 31.823 0.108 0.000 0.991 75 V HN 0.578 nan 8.190 nan 0.000 0.427 76 L N 5.478 126.811 121.223 0.183 0.000 2.312 76 L HA 0.573 4.912 4.340 -0.000 0.000 0.281 76 L C -0.054 176.915 176.870 0.166 0.000 1.070 76 L CA -0.106 54.829 54.840 0.158 0.000 0.805 76 L CB 1.632 43.752 42.059 0.102 0.000 1.174 76 L HN 0.408 nan 8.230 nan 0.000 0.434 77 V N 2.649 122.648 119.914 0.142 0.000 2.409 77 V HA 0.973 5.093 4.120 -0.000 0.000 0.291 77 V C 0.358 176.467 176.094 0.026 0.000 1.020 77 V CA -0.289 62.071 62.300 0.100 0.000 0.848 77 V CB 1.121 33.001 31.823 0.095 0.000 0.990 77 V HN 0.940 nan 8.190 nan 0.000 0.430 78 G N 5.325 114.141 108.800 0.027 0.000 2.349 78 G HA2 0.502 4.462 3.960 -0.000 0.000 0.294 78 G HA3 0.502 4.462 3.960 -0.000 0.000 0.294 78 G C -3.442 171.461 174.900 0.005 0.000 1.380 78 G CA -0.821 44.279 45.100 -0.000 0.000 0.811 78 G HN 0.418 nan 8.290 nan 0.000 0.519 79 P HA 0.324 nan 4.420 nan 0.000 0.265 79 P C -0.381 176.912 177.300 -0.010 0.000 1.222 79 P CA 0.656 63.755 63.100 -0.003 0.000 0.767 79 P CB 1.139 32.839 31.700 0.000 0.000 0.801 80 T N 3.477 118.019 114.554 -0.019 0.000 2.956 80 T HA 0.450 4.799 4.350 -0.000 0.000 0.312 80 T C -2.242 172.433 174.700 -0.041 0.000 1.151 80 T CA -1.845 60.232 62.100 -0.038 0.000 1.024 80 T CB 1.480 70.313 68.868 -0.059 0.000 1.140 80 T HN -0.031 nan 8.240 nan 0.000 0.473 81 P HA 0.181 nan 4.420 nan 0.000 0.223 81 P C 0.010 177.279 177.300 -0.052 0.000 1.151 81 P CA 0.667 63.744 63.100 -0.040 0.000 0.787 81 P CB 0.260 31.937 31.700 -0.037 0.000 0.788 82 T N 0.066 114.574 114.554 -0.077 0.000 2.971 82 T HA 0.260 4.609 4.350 -0.000 0.000 0.304 82 T C -0.569 174.028 174.700 -0.172 0.000 1.038 82 T CA -0.757 61.282 62.100 -0.103 0.000 1.007 82 T CB 0.991 69.803 68.868 -0.094 0.000 1.055 82 T HN -0.207 nan 8.240 nan 0.000 0.451 83 N N 2.115 120.666 118.700 -0.248 0.000 2.513 83 N HA 0.416 5.155 4.740 -0.000 0.000 0.268 83 N C -0.168 175.053 175.510 -0.482 0.000 1.180 83 N CA -0.258 52.476 53.050 -0.526 0.000 0.948 83 N CB 1.229 39.215 38.487 -0.835 0.000 1.083 83 N HN 0.566 nan 8.380 nan 0.000 0.455 84 V N -0.594 119.020 119.914 -0.501 0.000 2.709 84 V HA 0.529 4.649 4.120 -0.000 0.000 0.308 84 V C -0.527 175.428 176.094 -0.233 0.000 1.062 84 V CA -1.021 61.109 62.300 -0.283 0.000 0.901 84 V CB 1.961 33.684 31.823 -0.168 0.000 1.003 84 V HN 0.286 nan 8.190 nan 0.000 0.425 85 I N 4.510 125.003 120.570 -0.128 0.000 2.304 85 I HA 0.636 4.806 4.170 -0.000 0.000 0.291 85 I C 1.080 177.182 176.117 -0.025 0.000 1.018 85 I CA 0.360 61.642 61.300 -0.031 0.000 1.260 85 I CB 0.753 38.754 38.000 0.001 0.000 1.390 85 I HN 0.985 nan 8.210 nan 0.000 0.475 86 G N 5.853 114.652 108.800 -0.002 0.000 2.537 86 G HA2 0.364 4.324 3.960 -0.000 0.000 0.297 86 G HA3 0.364 4.324 3.960 -0.000 0.000 0.297 86 G C 0.858 175.760 174.900 0.002 0.000 1.310 86 G CA -0.517 44.580 45.100 -0.005 0.000 1.027 86 G HN 0.582 nan 8.290 nan 0.000 0.505 87 R N 0.097 120.598 120.500 0.000 0.000 2.148 87 R HA -0.112 4.228 4.340 -0.000 0.000 0.227 87 R C 2.363 178.669 176.300 0.011 0.000 1.103 87 R CA 1.246 57.348 56.100 0.003 0.000 0.983 87 R CB -0.125 30.176 30.300 0.001 0.000 0.874 87 R HN 0.694 nan 8.270 nan 0.000 0.451 88 N N 0.690 119.402 118.700 0.019 0.000 2.149 88 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 88 N C 1.561 177.088 175.510 0.029 0.000 1.019 88 N CA 1.406 54.472 53.050 0.027 0.000 0.857 88 N CB -0.394 38.115 38.487 0.036 0.000 0.997 88 N HN 0.063 nan 8.380 nan 0.000 0.426 89 V N 0.981 120.913 119.914 0.030 0.000 2.599 89 V HA 0.065 4.185 4.120 -0.000 0.000 0.245 89 V C 2.599 178.699 176.094 0.010 0.000 1.046 89 V CA 0.824 63.141 62.300 0.029 0.000 1.065 89 V CB -0.367 31.482 31.823 0.043 0.000 0.703 89 V HN 0.156 nan 8.190 nan 0.000 0.464 90 M N 0.684 120.285 119.600 0.001 0.000 2.159 90 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 90 M C 2.432 178.725 176.300 -0.011 0.000 1.063 90 M CA 2.257 57.549 55.300 -0.015 0.000 1.110 90 M CB -0.801 31.790 32.600 -0.015 0.000 1.374 90 M HN 0.634 nan 8.290 nan 0.000 0.411 91 T N -1.230 113.325 114.554 0.002 0.000 2.759 91 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 91 T C 1.629 176.338 174.700 0.014 0.000 1.042 91 T CA 1.409 63.514 62.100 0.008 0.000 1.140 91 T CB -0.561 68.314 68.868 0.012 0.000 0.864 91 T HN 0.505 nan 8.240 nan 0.000 0.455 92 Q N 0.774 120.585 119.800 0.019 0.000 2.224 92 Q HA 0.153 4.493 4.340 -0.000 0.000 0.203 92 Q C 2.334 178.359 176.000 0.042 0.000 0.970 92 Q CA 0.928 56.752 55.803 0.035 0.000 0.865 92 Q CB -0.421 28.342 28.738 0.042 0.000 0.922 92 Q HN 0.524 nan 8.270 nan 0.000 0.445 93 L N -0.351 120.863 121.223 -0.014 0.000 2.551 93 L HA 0.044 4.383 4.340 -0.000 0.000 0.228 93 L C 1.160 177.993 176.870 -0.061 0.000 1.153 93 L CA 0.489 55.261 54.840 -0.113 0.000 0.851 93 L CB -0.380 41.555 42.059 -0.207 0.000 0.959 93 L HN 0.421 nan 8.230 nan 0.000 0.451 94 G N -0.252 108.547 108.800 -0.002 0.000 2.160 94 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.251 94 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.251 94 G C 0.238 175.134 174.900 -0.007 0.000 1.008 94 G CA 0.190 45.298 45.100 0.013 0.000 0.724 94 G HN 0.380 nan 8.290 nan 0.000 0.514 95 C N 2.128 121.413 119.300 -0.025 0.000 2.499 95 C HA 0.798 5.258 4.460 -0.000 0.000 0.386 95 C C 1.135 176.119 174.990 -0.010 0.000 1.293 95 C CA 0.666 59.667 59.018 -0.028 0.000 1.884 95 C CB -0.467 27.245 27.740 -0.046 0.000 2.509 95 C HN 1.024 nan 8.230 nan 0.000 0.566 96 T N 4.357 118.910 114.554 -0.002 0.000 2.906 96 T HA 0.591 4.941 4.350 -0.000 0.000 0.295 96 T C -0.841 173.871 174.700 0.020 0.000 1.075 96 T CA -0.803 61.302 62.100 0.007 0.000 1.005 96 T CB 1.063 69.933 68.868 0.003 0.000 1.136 96 T HN 0.568 nan 8.240 nan 0.000 0.498 97 L N 2.397 123.645 121.223 0.040 0.000 2.264 97 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 97 L C -0.462 176.474 176.870 0.109 0.000 1.044 97 L CA -0.692 54.199 54.840 0.085 0.000 0.807 97 L CB 0.628 42.756 42.059 0.115 0.000 1.192 97 L HN 0.697 nan 8.230 nan 0.000 0.425 98 N N 3.836 122.606 118.700 0.117 0.000 2.321 98 N HA 0.750 5.490 4.740 -0.000 0.000 0.299 98 N C -0.996 174.637 175.510 0.204 0.000 1.048 98 N CA -0.420 52.666 53.050 0.061 0.000 0.836 98 N CB 1.850 40.346 38.487 0.016 0.000 1.269 98 N HN 0.348 nan 8.380 nan 0.000 0.486 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574